2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol

C12H15F3N2O — CID 123814824

IUPAC2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol
SMILESCc1cc(N)cc(C(N)(C(F)F)C2CC2O)c1F
InChIInChI=1S/C12H15F3N2O/c1-5-2-6(16)3-8(10(5)13)12(17,11(14)15)7-4-9(7)18/h2-3,7,9,11,18H,4,16-17H2,1H3
InChIKeySIPVRYQFCWPMRC-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.52
Rot. Bonds3

About 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol

2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol (PubChem CID 123814824) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol.

Molecular Properties

Compound Name2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol
PubChem CID123814824
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol
SMILESCc1cc(N)cc(C(N)(C(F)F)C2CC2O)c1F
InChIInChI=1S/C12H15F3N2O/c1-5-2-6(16)3-8(10(5)13)12(17,11(14)15)7-4-9(7)18/h2-3,7,9,11,18H,4,16-17H2,1H3
InChIKeySIPVRYQFCWPMRC-UHFFFAOYSA-N
XLogP1.52
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol?
The IUPAC name of 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol (CID 123814824) is 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol.
What is the SMILES notation for 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol?
The canonical SMILES for 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol is Cc1cc(N)cc(C(N)(C(F)F)C2CC2O)c1F.
What is the InChIKey of 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol?
The InChIKey is SIPVRYQFCWPMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-5-2-6(16)3-8(10(5)13)12(17,11(14)15)7-4-9(7)18/h2-3,7,9,11,18H,4,16-17H2,1H3.
What are the key properties of 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol?
2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol has a molecular weight of 260.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclopropan-1-ol is sourced from PubChem (CID 123814824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).